Planar Resonators for Metamaterials

This paper presents the results of an investigation into a combination of electric and magnetic planar resonators in order to design the building element of a volumetric metamaterial showing simultaneously negative electric and magnetic polarizabilities under irradiation by an electromagnetic wave. Two combinations of particular planar resonators are taken into consideration. These planar resonators are an electric dipole, a split ring resonator and a double H-shaped resonator. The response of the single resonant particle composed of a resonator with an electric response and a resonator with a magnetic response is strongly anisotropic. Proper spatial arrangement of these particles can make the response isotropic. This is obtained by proper placement of six planar resonators on the surface of a cube that now represents a metamaterial unit cell. The cells are distributed in space with 3D periodicity

Role of Strain on Electronic and Mechanical Response of Semiconducting Transition-Metal Dichalcogenide Monolayers: an ab-initio study

We characterize the electronic structure and elasticity of monolayer transition-metal dichalcogenides MX2 (M=Mo, W, Sn, Hf and X=S, Se, Te) with 2H and 1T structures using fully relativistic first principles calculations based on density functional theory. We focus on the role of strain on the band structure and band alignment across the series 2D materials. We find that strain has a significant effect on the band gap; a biaxial strain of 1% decreases the band gap in the 2H structures, by as a much 0.2 eV in MoS2 and WS2, while increasing it for the 1T materials. These results indicate that strain is a powerful avenue to modulate their properties; for example, strain enables the formation of, otherwise impossible, broken gap heterostructures within the 2H class. These calculations provide insight and quantitative information for the rational development of heterostructures based on these class of materials accounting for the effect of strain.Comment: 16 pages, 4 figures, 1 table, supplementary materia

Ferromagnetic insulating state in tensile-strained LaCoO3_3 thin films

With local density approximation + Hubbard $U$ (LDA+$U$) calculations, we show that the ferromagnetic (FM) insulating state observed in tensile-strained LaCoO$_3$ epitaxial thin films is most likely a mixture of low-spin (LS) and high-spin (HS) Co, namely, a HS/LS mixture state. Compared with other FM states, including the intermediate-spin (IS) state (\textit{metallic} within LDA+$U$), which consists of IS Co only, and the insulating IS/LS mixture state, the HS/LS state is the most favorable one. The FM order in HS/LS state is stabilized via the superexchange interactions between adjacent LS and HS Co. We also show that Co spin state can be identified by measuring the electric field gradient (EFG) at Co nucleus via nuclear magnetic resonance (NMR) spectroscopy

Analysis of dynamic inlet distortion applied to a parallel compressor model

An investigation of surge was conducted by using a parallel compressor model of the J85-13 compressor implement on an analog computer. Surges were initiated by various types of dynamic disturbances in inlet pressure. The compressor model was less sensitive to disturbances of short duration, high frequency, and long duration where the compressor discharge pressure could react. Adding steady distortion to dynamic disturbances reduced the amount of dynamic disturbance required to effect surge. Steady and unsteady distortions combined linearly to reduce surge margin

Magnetic structure and orbital ordering in BaCoO3 from first-principles calculations

Ab initio calculations using the APW+lo method as implemented in the WIEN2k code have been used to describe the electronic structure of the quasi-one-dimensional system BaCoO3. Both, GGA and LDA+U approximations were employed to study different orbital and magnetic orderings. GGA predicts a metallic ground state whereas LDA+U calculations yield an insulating and ferromagnetic ground state (in a low-spin state) with an alternating orbital ordering along the Co-Co chains, consistent with the available experimental data.Comment: 8 pages, 9 figure

Cooperative Effect of Electron Correlation and Spin-Orbit Coupling on the Electronic and Magnetic Properties of Ba2NaOsO6

The electronic and magnetic properties of the cubic double perovskite Ba2NaOsO6 were examined by performing first-principles density functional theory calculations and analyzing spin-orbit coupled states of an Os7+ (d1) ion at an octahedral crystal field. The insulating behavior of Ba2NaOsO6 was shown to originate from a cooperative effect of electron correlation and spin-orbit coupling. This cooperative effect is responsible not only for the absence of orbital ordering in Ba2 NaOsO6 but also for a small magnetic moment and a weak magnetic anisotropy in Ba2NaOsO6

Relative phase stability and lattice dynamics of NaNbO3_3 from first-principles calculations

We report total energy calculations for different crystal structures of NaNbO$_3$ over a range of unit cell volumes using the all-electron full-potential (L)APW method. We employed both the local-density approximation (LDA) and the Wu-Cohen form of the generalized gradient approximation (GGA-WC) to test the accuracy of these functionals for the description of the complex structural behavior of NaNbO$_3$. We found that LDA not only underestimates the equilibrium volume of the system but also predicts an incorrect ground state for this oxide. The GGA-WC functional, on the other hand, significantly improves the equilibrium volume and provides relative phase stability in better agreement with experiments. We then use the GGA-WC functional for the calculation of the phonon dispersion curves of cubic NaNbO$_3$ to identify the presence of structural instabilities in the whole Brillouin zone. Finally, we report comparative calculations of structural instabilities as a function of volume in NaNbO$_3$ and KNbO$_3$ to provide insights for the understanding of the structural behavior of K$_{1-x}$Na$_x$NbO$_3$ solid solutions.Comment: Accepted for publication in Physical Review

Spin-state crossover and hyperfine interactions of ferric iron in MgSiO3_3 perovskite

Using density functional theory plus Hubbard $U$ calculations, we show that the ground state of (Mg,Fe)(Si,Fe)O$_3$ perovskite, a major mineral phase in the Earth's lower mantle, has high-spin ferric iron ($S=5/2$) at both the dodecahedral (A) and octahedral (B) site. As the pressure increases, the B-site iron undergoes a spin-state crossover to the low-spin state ($S=1/2$), while the A-site iron remains in the high-spin state. Our calculation shows that the B-site spin-state crossover in the pressure range of 40-70 GPa is accompanied by a noticeable volume reduction and an increase in quadrupole splitting, consistent with recent X-ray diffraction and M\"ossbauer spectroscopy measurements. The volume reduction leads to a significant softening in the bulk modulus, which suggests a possible source of seismic velocity anomalies in the lower mantle.Comment: 11 pages, 4 figures, 1 tabl

Effect of doping and pressure on magnetism and lattice structure of Fe-based superconductors

Using first principles calculations, we analyze structural and magnetic trends as a function of charge doping and pressure in BaFe$_2$As$_2$, and compare to experimentally established facts. We find that density functional theory, while accurately reproducing the structural and magnetic ordering at ambient pressure, fails to reproduce some structural trends as pressure is increased. Most notably, the Fe-As bondlength which is a gauge of the magnitude of the magnetic moment, $\mu$, is rigid in experiment, but soft in calculation, indicating residual local Coulomb interactions. By calculating the magnitude of the magnetic ordering energy, we show that the disruption of magnetic order as a function of pressure or doping can be qualitatively reproduced, but that in calculation, it is achieved through diminishment of $|\mu|$, and therefore likely does not reflect the same physics as detected in experiment. We also find that the strength of the stripe order as a function of doping is strongly site-dependent: magnetism decreases monotonically with the number of electrons doped at the Fe site, but increases monotonically with the number of electrons doped at the Ba site. Intra-planar magnetic ordering energy (the difference between checkerboard and stripe orderings) and interplanar coupling both follow a similar trend. We also investigate the evolution of the orthorhombic distortion, $e=(a-b)/(a+b),$ as a function of $\mu$, and find that in the regime where experiment finds a linear relationship, our calculations are impossible to converge, indicating that in density functional theory, the transition is first order, signalling anomalously large higher order terms in the Landau functional